3-azido-N-(3,5-dichlorophenyl)thiophene-2-carboxamide

• ChemBase ID: 81557
• Molecular Formular: C11H6Cl2N4OS
• Molecular Mass: 313.16254
• Monoisotopic Mass: 311.96393719
• SMILES: [N+](=Nc1c(C(=O)Nc2cc(cc(c2)Cl)Cl)scc1)=[N-]
• Canonical SMILES: [N-]=[N+]=Nc1ccsc1C(=O)Nc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C11H6Cl2N4OS/c12-6-3-7(13)5-8(4-6)15-11(18)10-9(16-17-14)1-2-19-10/h1-5H,(H,15,18)
• InChIKey: TWQLYYHTWUPALD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-azido-N-(3,5-dichlorophenyl)thiophene-2-carboxamide
• IUPAC Traditional name: 3-azido-N-(3,5-dichlorophenyl)thiophene-2-carboxamide
• Synonyms: N2-(3,5-dichlorophenyl)-3-azidothiophene-2-carboxamide

Database IDs

• MDL Number: MFCD00211427
• PubChem SID: 162068676
• PubChem CID: 2777452

CALCULATED PROPERTIES

• Acid pKa: 4.432977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.502409
• LogD (pH = 7.4): 4.4815173
• Log P: 4.606471
• Molar Refractivity: 78.3786 cm^3
• Polarizability: 27.771278 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true